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Title: Molecular dynamics of large systems with quantum corrections for the nuclei

This paper describes an approximate approach to quantum dynamics based on the quantum trajectory formulation of the Schrödinger equation. The quantum-mechanical effects are incorporated through the quantum potential of the mean-field type, acting on a trajectory ensemble in addition to the classical potential. Efficiency for large systems is achieved by using the quantum corrections for selected degrees of freedom and introduction of empirical friction into the ground-state energy calculations. The classical potential, if needed, can be computed on-the-fly using the Density Functional Tight Binding method of electronic structure merged with the quantum trajectory dynamics code. The approach is practical for a few hundred atoms. Applications include a study of adsorption of quantum hydrogen colliding with the graphene model, C{sub 37}H{sub 15} and a calculation of the ground state of solid {sup 4}He simulated by a cell 180-atoms.
Authors:
;  [1]
  1. Department of Chemistry & Biochemistry, University of South Carolina, Columbia, SC 29208 (United States)
Publication Date:
OSTI Identifier:
22499133
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADSORPTION; ATOMS; CORRECTIONS; DEGREES OF FREEDOM; DENSITY FUNCTIONAL METHOD; EFFICIENCY; ELECTRONIC STRUCTURE; GRAPHENE; GROUND STATES; HELIUM 4; HYDROGEN; MEAN-FIELD THEORY; MOLECULAR DYNAMICS METHOD; POTENTIALS; QUANTUM MECHANICS; SCHROEDINGER EQUATION; SIMULATION